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51

Free and Zeolite-Supported Hexarhodium Clusters with Light Impurity Atoms

Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 232 KB

english, 2004

52

Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni 5 Clusters

Petkov, Petko St., Vayssilov, Georgi N., Krüger, Sven, Rösch, Notker

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 262 KB

english, 2007

53

Reverse hydrogen spillover in supported subnanosize clusters of the metals of groups 8 to 11. A computational model study

Vayssilov, Georgi N., Rösch, Notker

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 665 KB

english, 2005

54

Formation of N 3− during interaction of NO with reduced ceria

Mihaylov, Mihail Y., Ivanova, Elena Z., Aleksandrov, Hristiyan A., Petkov, Petko St., Vayssilov, Georgi N., Hadjiivanov, Konstantin I.

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.57 MB

english, 2015

55

Interaction of Na+, K+, Mg2+ and Ca2+ Counter Cations with RNA

Kolev, Stefan K. Kolev, Petkov, Petko Stoev, Rangelov, Miroslav A., Trifonov, Dimitar V., Milenov, Teodor I., Vayssilov, Georgi

Journal:

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

56

Subsurface Carbon: A General Feature of Noble Metals

Piqué, Oriol, Koleva, Iskra Z., Viñes, Francesc, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Illas, Francesc

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1.66 MB

english, 2019

57

Preface: Third Humboldt Conference on Computational Chemistry

Georgi Vayssilov, Tzonka Mineva

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 46 KB

english, 2007

58

Ab Initio Molecular Dynamics of Na + and Mg 2+ Countercations at the Backbone of RNA in Water Solution

Kolev, Stefan, Petkov, Petko St., Rangelov, Miroslav, Vayssilov, Georgi N.

Journal:

ACS Chemical Biology

Year:

2013

Language:

english

File:

PDF, 3.84 MB

english, 2013

59

Stabilization of Small Platinum Nanoparticles on Pt-CeO 2 Thin Film Electrocatalysts During Methanol Oxidation

Brummel, Olaf, Waidhas, Fabian, Faisal, Firas, Fiala, Roman, Vorokhta, Mykhailo, Khalakhan, Ivan, Dubau, Martin, Figueroba, Alberto, Kovacs, Gabor, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Koz

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 7.60 MB

english, 2016

60

Density functional modeling of reverse hydrogen spillover on zeolite-supported tetrairidium clusters

Galina P. Petrova, Georgi N. Vayssilov, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 263 KB

english, 2007

61

Theoretical elucidation of the regioselectivity in a tandem 1,4-hydride addition/acylation of diethylphosphonocoumarin

Nevena I. Petkova, Georgi N. Vayssilov, Rositca D. Nikolova, Anka G. Bojilova

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 412 KB

english, 2006

62

Determination of the optimal position of adjacent proton-donor centers for the activation or inhibition of peptide bond formation – A computational model study

Miroslav A. Rangelov, Galina P. Petrova, Vihra M. Yomtova, Georgi N. Vayssilov

Journal:

Journal of Molecular Graphics and Modelling

Year:

2011

Language:

english

File:

PDF, 328 KB

english, 2011

63

Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH 2 , OH, and COOH Functional Groups

Kolev, Stefan K., Petkov, Petko St., Rangelov, Miroslav A., Vayssilov, Georgi N.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

64

Determination of the basicity of alkali-exchanged molecular sieves

Vayssilov, Georgi N., Rösch, Notker

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

65

Water Chemistry on Model Ceria and Pt/Ceria Catalysts

Lykhach, Yaroslava, Johánek, Viktor, Aleksandrov, Hristiyan A., Kozlov, Sergey M., Happel, Markus, Skála, Tomáš, Petkov, Petko St., Tsud, Nataliya, Vayssilov, Georgi N., Prince, Kevin C., Neyman, Kons

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 6.17 MB

english, 2012

66

Interaction of ethene and ethyne with bare and hydrogenated Ir4 clusters. A density functional study

Petrova, Galina P., Vayssilov, Georgi N., Rösch, Notker

Journal:

Catalysis Science & Technology

Year:

2011

Language:

english

File:

PDF, 2.75 MB

english, 2011

67

Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-pore Zeolite SSZ-13: A New Class of High-capacity and High-efficiency Low Temperature CO and NOx Adsorbers

Khivantsev, Konstantin, Jaegers, Nicholas R, Kovarik, Libor, Hanson, Jonathan C., Tao, Franklin Feng, Tang, Yu, Zhang, Xiaoyan, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Wang,

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.26 MB

english, 2018

68

Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-Pore Zeolite SSZ-13: High-Capacity and High-Efficiency Low-Temperature CO and Passive NO x Adsorbers

Khivantsev, Konstantin, Jaegers, Nicholas R., Kovarik, Libor, Hanson, Jonathan C., Tao, Franklin Feng, Tang, Yu, Zhang, Xiaoyan, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Wang

Journal:

Angewandte Chemie International Edition

Year:

2018

File:

PDF, 1.48 MB

2018

69

Tamoxifen Delivery System Based on PEGylated Magnetic MCM-41 Silica

Popova, Margarita, Koseva, Neli, Trendafilova, Ivalina, Lazarova, Hristina, Mitova, Violeta, MihÃ¡ly, Judith, Momekova, Denitsa, Momekov, Georgi, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Vayssilov

Journal:

Year:

2020

File:

PDF, 4.32 MB

2020

70

Theoretical study of the o-OH participation in catechol ester ammonolysis

Rangelov, Miroslav A., Vayssilov, Georgi N., Yomtova, Vihra M., Petkov, Dimiter D.

Journal:

Organic & Biomolecular Chemistry

Year:

2005

Language:

english

File:

PDF, 235 KB

english, 2005

71

A New Interpretation of the IR Bands of Supported Rh(I) Monocarbonyl Complexes

Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

72

Density Functional Modeling of the Interactions of Platinum Clusters with CeO 2 Nanoparticles of Different Size

Vayssilov, Georgi N., Migani, Annapaola, Neyman, Konstantin

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.06 MB

english, 2011

73

Density functional study of Ni6 clusters containing impurity atoms

Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, Notker Rösch

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

74

Interaction of Methanol with Alkali Metal Exchanged Molecular Sieves. 2. Density Functional Study

Vayssilov, Georgi N., Lercher, Johannes A., Rösch, Notker

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

75

Interaction between surface phonons and bond vibrations of molecules adsorbed perpendicular to a solid surface

Vayssilov, Georgi N.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1992

Language:

english

File:

PDF, 421 KB

english, 1992

76

ChemInform Abstract: Mechanism of Organic Compound Oxidation with Hydrogen Peroxide over Titanium Silicalites

Zdravka Popova, Georgi Vayssilov, Krassimir Genov

Journal:

Year:

1999

File:

PDF, 26 KB

1999

77

Quantum Brownian motion and classical diffusion

Roumen Tsekov, Georgi N. Vayssilov

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 305 KB

english, 1992

78

Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations

Petrova, Galina P., Vayssilov, Georgi N., Rösch, Notker

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 413 KB

english, 2008

79

International Symposium: “Catalytic processes on advanced micro- and mesoporous materials”, September 2–5, 2005, Nessebar, Bulgaria

Georgi N. Vayssilov

Journal:

Microporous and Mesoporous Materials

Year:

2006

Language:

english

File:

PDF, 50 KB

english, 2006

80

Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry

Konstantin M. Neyman, Georgi N. Vayssilov, Notker Rösch

Journal:

Journal of Organometallic Chemistry

Year:

2004

Language:

english

File:

PDF, 680 KB

english, 2004

81

Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling

Aleksandrov, Hristiyan A., Shor, Elena A. Ivanova, Shor, Alexei M., Nasluzov, Vladimir A., Vayssilov, Georgi N., Rösch, Notker

Journal:

Year:

2012

Language:

english

File:

PDF, 327 KB

english, 2012

82

Framework Stability of Heteroatom-Substituted Forms of Extra-Large-Pore Ge-Silicate Molecular Sieves: The Case of ITQ-44

Petkov, Petko St., Aleksandrov, Hristiyan A., Valtchev, Valentin, Vayssilov, Georgi N.

Journal:

Chemistry of Materials

Year:

2012

Language:

english

File:

PDF, 2.93 MB

english, 2012

83

The syn-Oriented 2-OH Provides a Favorable Proton Transfer Geometry in 1,2-Diol Monoester Aminolysis: Implications for the Ribosome Mechanism

Rangelov, Miroslav A., Vayssilov, Georgi N., Yomtova, Vihra M., Petkov, Dimiter D.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 67 KB

english, 2006

84

Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment

Ivanova Shor, Elena A., Shor, Alexei M., Nasluzov, Vladimir A., Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 247 KB

english, 2005

85

Effects of deposited Pt particles on the reducibility of CeO2(111)

Bruix, Albert, Migani, Annapaola, Vayssilov, Georgi N., Neyman, Konstantin M., Libuda, Jörg, Illas, Francesc

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.12 MB

english, 2011

86

FTIR and density functional study of NO interaction with reduced ceria: Identification of N3− and NO2− as new intermediates in NO conversion

Mihaylov, Mihail Y., Ivanova, Elena Z., Aleksandrov, Hristiyan A., Petkov, Petko St., Vayssilov, Georgi N., Hadjiivanov, Konstantin I.

Journal:

Applied Catalysis B: Environmental

Year:

2015

Language:

english

File:

PDF, 2.68 MB

english, 2015

87

The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling

Aleksandrov, Hristiyan A., Neyman, Konstantin M., Vayssilov, Georgi N.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.75 MB

english, 2015

88

Hydrophobic Tungsten-Containing MFI-Type Zeolite Films for Exhaust Gas Detection

Grand, Julien, Talapaneni, Siddulu Naidu, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Mintova, Svetlana

Journal:

ACS Applied Materials & Interfaces

Year:

2019

Language:

english

File:

PDF, 832 KB

english, 2019

89

Structural properties of metal-organic frameworks within the density-functional based tight-binding method

Binit Lukose, Barbara Supronowicz, Petko St. Petkov, Johannes Frenzel, Agnieszka B. Kuc, Gotthard Seifert, Georgi N. Vayssilov, Thomas Heine

Journal:

physica status solidi (b)

Year:

2012

Language:

english

File:

PDF, 585 KB

english, 2012

90

Preface

Georgi Vayssilov, Tzonka Mineva

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 38 KB

english, 2006

91

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation

Vayssilov, Georgi N., Mihaylov, Mihail, Petkov, Petko St., Hadjiivanov, Konstantin I., Neyman, Konstantin M.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 11.27 MB

english, 2011

92

Computational evaluation of the capability of transition metal exchanged zeolites for complete purification of hydrogen for fuel cell applications: the cheapest performs the best

Aleksandrov, Hristiyan A., Petkov, Petko St., Vayssilov, Georgi N.

Journal:

Energy & Environmental Science

Year:

2011

Language:

english

File:

PDF, 314 KB

english, 2011

93

Effect of vibrational interaction on the rate of dissociation of adsorbed molecules: ethene on a nickel surface

Vayssilov, Georgi N.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1993

Language:

english

File:

PDF, 589 KB

english, 1993

94

[Studies in Surface Science and Catalysis] 3rd World Congress on Oxidation Catalaysis, Proceedings of the 3rd World Congress on Oxidation Catalysis Volume 110 || Liquid phase oxidation of alkylaromatic hydrocarbons over titanium silicalites

Vayssilov, Georgi N.

Year:

1997

Language:

english

File:

PDF, 808 KB

english, 1997

95

Influence of the adsorption of CO on the electronic structure of platinum clusters and nanowires deposited on CeO2(111) and γ-Al2O3(001) surfaces

Koleva, Iskra Z., Aleksandrov, Hristiyan A., Vayssilov, Georgi N.

Journal:

Catalysis Today

Year:

2019

Language:

english

File:

PDF, 2.40 MB

english, 2019

96

Oxidation of Supported Rhodium Clusters by Support Hydroxy Groups

Georgi N. Vayssilov, Bruce C. Gates, Notker Rösch

Journal:

Angewandte Chemie

Year:

2003

Language:

english

File:

PDF, 109 KB

english, 2003

97

Defects in MOFs: A Thorough Characterization

Prof. Dr. Petko St. Petkov, Prof. Dr. Georgi N. Vayssilov, Dr. Jinxuan Liu, Dr. Osama Shekhah, Dr. Yuemin Wang, Prof. Dr. Christof Wöll, Prof. Dr. Thomas Heine

Journal:

Year:

2012

Language:

english

File:

PDF, 547 KB

english, 2012

98

CO Coordination at XNi 4 Clusters with Impurities X = H, C, O. A Density Functional Study

Petkov, Petko St., Vayssilov, Georgi N., Krüger, Sven, Rösch, Notker

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 697 KB

english, 2008

99

Revisiting ceria-NOx interaction: FTIR studies

Mihaylov, Mihail Y., Ivanova, Elena Z., Vayssilov, Georgi N., Hadjiivanova, Konstantin I.

Journal:

Catalysis Today

Year:

2019

File:

PDF, 1.14 MB

2019

100

Stabilization of Super Electrophilic Pd +2 Cations in Small-Pore SSZ-13 Zeolite

Khivantsev, Konstantin, Jaegers, Nicholas R., Koleva, Iskra Z., Aleksandrov, Hristiyan A., Kovarik, Libor, Engelhard, Mark, Gao, Feng, Wang, Yong, Vayssilov, Georgi N., Szanyi, Janos

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 1.17 MB

2019

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